5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine

C30H32F2N6O — CID 175698264

About 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine

5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 175698264) has the molecular formula C30H32F2N6O and a molecular weight of 530.62 g/mol. Its IUPAC name is 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 175698264
• Molecular Formula: C30H32F2N6O
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.26
• IUPAC Name: 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine
• SMILES: Nc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4cccc(F)c34)nc(CC3(N)CCC3)c12
• InChI: InChI=1S/C30H32F2N6O/c31-20-9-2-7-18-6-1-8-19(22(18)20)25-24(32)26-23(21(35-25)16-29(34)10-3-11-29)27(33)37-28(36-26)39-17-30-12-4-14-38(30)15-5-13-30/h1-2,6-9H,3-5,10-17,34H2,(H2,33,36,37)
• InChIKey: CFCAKMACQVHMHN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 103.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine (CID 175698264) is 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine is Nc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4cccc(F)c34)nc(CC3(N)CCC3)c12.

What is the InChIKey of 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is CFCAKMACQVHMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O/c31-20-9-2-7-18-6-1-8-19(22(18)20)25-24(32)26-23(21(35-25)16-29(34)10-3-11-29)27(33)37-28(36-26)39-17-30-12-4-14-38(30)15-5-13-30/h1-2,6-9H,3-5,10-17,34H2,(H2,33,36,37).

What are the key properties of 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine?

5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 530.62 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-aminocyclobutyl)methyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 175698264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).